2,3,4,6-Tetramethoxybenzoic acid
COc1cc(c(c(c1C(=O)O)OC)OC)OC
InChI=1S/C11H14O6/c1-14-6-5-7(15-2)9(16-3)10(17-4)8(6)11(12)13/h5H,1-4H3,(H,12,13)
SXQDBFAKUJMCRC-UHFFFAOYSA-N
CSID:210084, http://www.chemspider.com/Chemical-Structure.210084.html (accessed 10:15, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.55 (Adapted Stein & Brown method) Melting Pt (deg C): 132.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method) Subcooled liquid VP: 6.28E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.27e+004 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 657.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: 1.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.328E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3367 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5193 (weeks-months) Biowin4 (Primary Survey Model) : 3.8145 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1593 Biowin6 (MITI Non-Linear Model): 0.9697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4000 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00837 Pa (6.28E-005 mm Hg) Log Koa (Koawin est ): 10.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000358 Octanol/air (Koa) model: 0.0106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.0279 Octanol/air (Koa) model: 0.459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8384 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.09 Log Koc: 1.893 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.37 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.579E+004 hours (1908 days) Half-Life from Model Lake : 4.997E+005 hours (2.082E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.077 1.26 1000 Water 50.6 900 1000 Soil 49.2 1.8e+003 1000 Sediment 0.0994 8.1e+003 0 Persistence Time: 659 hr
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